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Soc."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"777","DOI":"10.1093\/protein\/gzr036","volume":"24","author":"Huggins D. J.","year":"2011","journal-title":"Protein Eng., Des. Sel."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"1467","DOI":"10.1073\/pnas.1112181108","volume":"109","author":"Limongelli V.","year":"2012","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1021\/ci8004176","volume":"49","author":"Corbeil C. R.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"1907","DOI":"10.1002\/jcc.21775","volume":"32","author":"Lu S. Y.","year":"2011","journal-title":"J. Comput. Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"1880","DOI":"10.1021\/ci400052w","volume":"53","author":"Kumar A.","year":"2013","journal-title":"J. Chem. Inf. Model."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"415","DOI":"10.1021\/ci900345h","volume":"50","author":"Thilagavathi R.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"397","DOI":"10.1021\/ci700285e","volume":"48","author":"Roberts B. C.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"2308","DOI":"10.1021\/jm049650u","volume":"48","author":"de Graaf C.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"288","DOI":"10.1002\/prot.20035","volume":"55","author":"Yang J. M.","year":"2004","journal-title":"Proteins"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"146","DOI":"10.1021\/ci900293e","volume":"50","author":"Santos R.","year":"2010","journal-title":"J. Chem. Inf. 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Biol."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"13337","DOI":"10.1021\/jp9047456","volume":"113","author":"Michel J.","year":"2009","journal-title":"J. Phys. Chem. B."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"249","DOI":"10.1016\/j.tips.2012.02.005","volume":"33","author":"Mason J. S.","year":"2012","journal-title":"Trends Pharmacol. Sci."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"12430","DOI":"10.1021\/ja905029t","volume":"131","author":"Imai T.","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"804","DOI":"10.1002\/prot.21311","volume":"66","author":"Imai T.","year":"2007","journal-title":"Proteins"},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1002\/jcc.10074","volume":"23","author":"Henchman R. H.","year":"2002","journal-title":"J. Comput. Chem."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1021\/jm00145a002","volume":"28","author":"Goodford P. J.","year":"1985","journal-title":"J. Med. Chem."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"172","DOI":"10.1007\/s00894-003-0129-x","volume":"9","author":"Garcia-Sosa A. T.","year":"2003","journal-title":"J. Mol. Model."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"623","DOI":"10.1021\/jm2005145","volume":"55","author":"Forli S.","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1093\/protein\/11.1.11","volume":"11","author":"Ehrlich L.","year":"1998","journal-title":"Protein Eng."},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1002\/prot.21014","volume":"64","author":"Bottoms C. A.","year":"2006","journal-title":"Proteins"},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"871","DOI":"10.1002\/prot.23244","volume":"80","author":"Beuming T.","year":"2012","journal-title":"Proteins"},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"2817","DOI":"10.1021\/ja0771033","volume":"130","author":"Abel R.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref59\/cit59","volume-title":"SZMAP","year":"2012"},{"key":"ref60\/cit60","doi-asserted-by":"crossref","first-page":"1934","DOI":"10.1021\/ci400040d","volume":"53","author":"Elokely K. M.","year":"2013","journal-title":"J. Chem. Inf. Model."},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1002\/prot.21214","volume":"66","author":"Huang S. Y.","year":"2007","journal-title":"Proteins"},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"1985","DOI":"10.1002\/pro.5560041004","volume":"4","author":"Huang K.","year":"1995","journal-title":"Protein Sci."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"34","DOI":"10.1002\/prot.10028","volume":"46","author":"Osterberg F.","year":"2002","journal-title":"Proteins"},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"902","DOI":"10.1021\/ci700398h","volume":"48","author":"Corbeil C. R.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"424","DOI":"10.1006\/jmbi.1996.0776","volume":"266","author":"Knegtel R. M.","year":"1997","journal-title":"J. Mol. Biol."},{"key":"ref66\/cit66","doi-asserted-by":"crossref","first-page":"1272","DOI":"10.1021\/ci900068k","volume":"49","author":"Nichols S. E.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref67\/cit67","doi-asserted-by":"crossref","first-page":"589","DOI":"10.1002\/minf.201000007","volume":"29","author":"Garcia-Sosa A. T.","year":"2010","journal-title":"Mol. Inf."},{"key":"ref68\/cit68","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1007\/s10822-012-9569-7","volume":"26","author":"Vinh N. B.","year":"2012","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman H. M.","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ref70\/cit70","doi-asserted-by":"crossref","first-page":"2812","DOI":"10.1016\/j.bmcl.2005.03.106","volume":"15","author":"Pfefferkorn J. A.","year":"2005","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref71\/cit71","doi-asserted-by":"crossref","first-page":"2481","DOI":"10.1016\/j.bmcl.2005.03.066","volume":"15","author":"Pfefferkorn J. A.","year":"2005","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref72\/cit72","doi-asserted-by":"crossref","first-page":"1034","DOI":"10.1021\/jm050859x","volume":"49","author":"Powers J. P.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref73\/cit73","doi-asserted-by":"crossref","first-page":"971","DOI":"10.1021\/jm050855s","volume":"49","author":"Tedesco R.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref74\/cit74","doi-asserted-by":"crossref","first-page":"6146","DOI":"10.1128\/JVI.02628-05","volume":"80","author":"Le Pogam S.","year":"2006","journal-title":"J. Virol."},{"key":"ref75\/cit75","doi-asserted-by":"crossref","first-page":"1413","DOI":"10.1016\/j.bmcl.2008.01.007","volume":"18","author":"Zhou Y.","year":"2008","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref76\/cit76","doi-asserted-by":"crossref","first-page":"4350","DOI":"10.1016\/j.bmcl.2009.05.091","volume":"19","author":"Shaw A. N.","year":"2009","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref77\/cit77","doi-asserted-by":"crossref","first-page":"3446","DOI":"10.1016\/j.bmcl.2008.02.072","volume":"18","author":"Li L. S.","year":"2008","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref78\/cit78","doi-asserted-by":"crossref","first-page":"5635","DOI":"10.1016\/j.bmcl.2008.08.094","volume":"18","author":"Dragovich P. S.","year":"2008","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref79\/cit79","doi-asserted-by":"crossref","first-page":"6404","DOI":"10.1016\/j.bmcl.2009.09.045","volume":"19","author":"Ruebsam F.","year":"2009","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref80\/cit80","doi-asserted-by":"crossref","first-page":"4480","DOI":"10.1016\/j.bmcl.2009.05.022","volume":"19","author":"Wang G.","year":"2009","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref81\/cit81","doi-asserted-by":"crossref","first-page":"6047","DOI":"10.1016\/j.bmcl.2009.09.051","volume":"19","author":"Ellis D. A.","year":"2009","journal-title":"Bioorg. Med. 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H.","year":"2008","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref87\/cit87","doi-asserted-by":"crossref","first-page":"5652","DOI":"10.1016\/j.bmcl.2009.08.022","volume":"19","author":"de Vicente J.","year":"2009","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref88\/cit88","doi-asserted-by":"crossref","first-page":"3052","DOI":"10.1021\/jm060168g","volume":"49","author":"Gopalsamy A.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref89\/cit89","doi-asserted-by":"crossref","first-page":"897","DOI":"10.1021\/jm061207r","volume":"50","author":"Slater M. J.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref90\/cit90","doi-asserted-by":"crossref","first-page":"2108","DOI":"10.1021\/jm061428x","volume":"50","author":"Nittoli T.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref91\/cit91","doi-asserted-by":"crossref","first-page":"2492","DOI":"10.1016\/j.bmcl.2009.03.035","volume":"19","author":"McGowan D.","year":"2009","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref92\/cit92","doi-asserted-by":"crossref","first-page":"4420","DOI":"10.1128\/AAC.00669-08","volume":"52","author":"Nyanguile O.","year":"2008","journal-title":"Antimicrob. Agents Chemother."},{"key":"ref93\/cit93","doi-asserted-by":"crossref","first-page":"4099","DOI":"10.1021\/jm9005548","volume":"52","author":"Vandyck K.","year":"2009","journal-title":"J. Med. Chem."},{"key":"ref94\/cit94","doi-asserted-by":"crossref","first-page":"2923","DOI":"10.1128\/JVI.01980-09","volume":"84","author":"Nyanguile O.","year":"2010","journal-title":"J. Virol."},{"key":"ref95\/cit95","doi-asserted-by":"crossref","first-page":"5336","DOI":"10.1016\/j.bmcl.2011.07.021","volume":"21","author":"Anilkumar G. N.","year":"2011","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref96\/cit96","doi-asserted-by":"crossref","first-page":"713","DOI":"10.1016\/j.bmcl.2011.10.041","volume":"22","author":"Anilkumar G. N.","year":"2012","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref97\/cit97","doi-asserted-by":"crossref","first-page":"556","DOI":"10.1021\/ol203177g","volume":"14","author":"Velazquez F.","year":"2012","journal-title":"Org. Lett."},{"key":"ref98\/cit98","doi-asserted-by":"crossref","first-page":"2089","DOI":"10.1021\/jm201322r","volume":"55","author":"Chen K. X.","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref99\/cit99","doi-asserted-by":"crossref","first-page":"754","DOI":"10.1021\/jm201258k","volume":"55","author":"Chen K. X.","year":"2012","journal-title":"J. Med. Chem."},{"key":"ref100\/cit100a","volume-title":"Schr\u00f6dinger Suite 2012: Protein Preparation Wizard; Epik","year":"2012"},{"key":"ref100\/cit100b","volume-title":"Impact","year":"2012"},{"key":"ref100\/cit100c","volume-title":"Prime","year":"2012"},{"key":"ref101\/cit101","volume-title":"Maestro","year":"2012"},{"key":"ref102\/cit102","doi-asserted-by":"crossref","first-page":"370","DOI":"10.1016\/j.jmb.2011.10.001","volume":"414","author":"Caillet-Saguy C.","year":"2011","journal-title":"J. Mol. Biol."},{"key":"ref103\/cit103","doi-asserted-by":"crossref","first-page":"2455","DOI":"10.1016\/j.bmc.2012.01.031","volume":"20","author":"Ismail M. A.","year":"2012","journal-title":"Bioorg. Med. Chem."},{"key":"ref104\/cit104","doi-asserted-by":"crossref","first-page":"468","DOI":"10.1016\/j.ejmech.2012.04.016","volume":"57","author":"Mahmoud A. H.","year":"2012","journal-title":"Eur. J. Med. Chem."},{"key":"ref105\/cit105","volume-title":"GRID","year":"2012"},{"key":"ref106\/cit106","doi-asserted-by":"crossref","first-page":"937","DOI":"10.1038\/13305","volume":"6","author":"Lesburg C. A.","year":"1999","journal-title":"Nat. Struct. Biol."},{"key":"ref107\/cit107","volume-title":"Schr\u00f6dinger Suite 2012: Glide","year":"2012"},{"key":"ref108\/cit108","doi-asserted-by":"crossref","first-page":"557","DOI":"10.1021\/ci600320q","volume":"47","author":"Barreca M. L.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref109\/cit109","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1002\/prot.20149","volume":"57","author":"Kellenberger E.","year":"2004","journal-title":"Proteins"},{"key":"ref110\/cit110","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1002\/prot.20088","volume":"56","author":"Perola E.","year":"2004","journal-title":"Proteins"},{"key":"ref111\/cit111","doi-asserted-by":"crossref","first-page":"1447","DOI":"10.1021\/ci400115b","volume":"53","author":"Bauer M. R.","year":"2013","journal-title":"J. Chem. Inf. Model."},{"key":"ref112\/cit112","doi-asserted-by":"crossref","first-page":"1853","DOI":"10.1021\/ci400025f","volume":"53","author":"Damm-Ganamet K. L.","year":"2013","journal-title":"J. Chem. Inf. Model."},{"key":"ref113\/cit113","doi-asserted-by":"crossref","first-page":"2534","DOI":"10.1021\/jm049092j","volume":"48","author":"Triballeau N.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref114\/cit114","doi-asserted-by":"crossref","first-page":"621","DOI":"10.1007\/s10822-008-9182-y","volume":"22","author":"Rao S.","year":"2008","journal-title":"J. Comput.- Aided Mol. Des."},{"key":"ref115\/cit115","volume-title":"MoKa","year":"2012"},{"key":"ref116\/cit116","doi-asserted-by":"crossref","first-page":"2172","DOI":"10.1021\/ci700018y","volume":"47","author":"Milletti F.","year":"2007","journal-title":"J. Chem. Inf. Mod."},{"key":"ref117\/cit117","doi-asserted-by":"crossref","first-page":"68","DOI":"10.1021\/ci800340j","volume":"49","author":"Milletti F.","year":"2009","journal-title":"J. Chem. Inf. Mod."},{"key":"ref118\/cit118","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","volume":"45","author":"Jorgensen W. L.","year":"1996","journal-title":"J. Am. Chem. Soc."},{"key":"ref119\/cit119","doi-asserted-by":"crossref","first-page":"1661","DOI":"10.1093\/bioinformatics\/bts249","volume":"28","author":"Cereto-Massague A.","year":"2012","journal-title":"Bioinformatics"},{"key":"ref120\/cit120","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"Irwin J. J.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref121\/cit121","doi-asserted-by":"crossref","first-page":"1757","DOI":"10.1021\/ci3001277","volume":"52","author":"Irwin J. J.","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref122\/cit122","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1007\/978-3-540-78246-9_38","volume-title":"Data Analysis, Machine Learning and Applications","author":"Berthold M. R.","year":"2008"},{"key":"ref123\/cit123","volume-title":"The PyMOL Molecular Graphics System","year":"2010"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci400367m","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,15]],"date-time":"2023-04-15T12:05:26Z","timestamp":1681560326000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci400367m"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,9,5]]},"references-count":125,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2014,2,24]]}},"alternative-id":["10.1021\/ci400367m"],"URL":"https:\/\/doi.org\/10.1021\/ci400367m","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,9,5]]}}}